Unfortunately, "ab initio" RPA does not work for correlated electrons
(statement from G. Kresse).
It is clear that such a problem (an interface between a localized
(highly correlated) and an itinerant (delocalized) system is very
difficult to treat with all current methods. In any case, with NiO you
have even a "simple" system, because GGA gives at least an insulator
with a very small gap and an approximately correct charge density.
FeO/Fe would be even worse.
Your solution is a compromise using the same method for both systems,
another approach is to use eece only for the correlated atoms, but then
at the interface you bias your solution by choosing eece or plain gga
for them.
Am 31.01.2019 um 01:43 schrieb Laurence Marks:
I want to calculate the energy for a Ni vacancy at a Ni/NiO interface,
comparing the energy for the vacancy in the Ni layer at the interface to
the vacancy in the NiO layer at the interface. The interface structure
is a bit of a pain, but under control.
However, the killer is that this requires adequate NiO, adequate Ni
metal, proper band alignment at the interface and adequate image
potential from the oxide in the metal (particularly the ions).
Use of PBEsol with -eece and 0.125 seems reasonable -- the smaller value
does not mess up the Ni magnetic moment. (PBE might also work.) However,
I don't believe the result I am getting. This might be a problem where
RPA is needed.
I am open to inspired ideas.
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu <http://www.numis.northwestern.edu> ;
Corrosion in 4D: MURI4D.numis.northwestern.edu
<http://MURI4D.numis.northwestern.edu>
Partner of the CFW 100% program for gender equity,
www.cfw.org/100-percent <http://www.cfw.org/100-percent>
Co-Editor, Acta Cryst A
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